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First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3
Jiang, Y. X.; Wang, Y. J.; Chen, D.; Zhu, Y. L.; Ma, X. L.; Chen, D; Ma, XL (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Wenhua Rd 72, Shenyang 110016, Liaoning, Peoples R China.; Ma, XL (reprint author), Lanzhou Univ Technol, Sch Mat Sci & Engn, Langongping Rd 287, Lanzhou 730050, Gansu, Peoples R China.
2017-08-07
Source PublicationAMER INST PHYSICS
ISSN0021-8979
Volume122Issue:5Pages:-
AbstractThe atomic-scale mechanism of domain wall motion in ferroelectrics is commonly accepted to be nucleation and the movement of steps on the domain walls. Although very important in understanding the mechanism of domain wall motion and domain switching, the detailed atomic structures of steps have nevertheless been scarcely explored. In this work, the charged steps of these structures on 180 degrees domain walls in PbTiO3 were investigated using first-principles computations. Contrary to the previous understanding that there is a sudden jump at a step from one atomic plane to an adjacent plane, our computation results suggest that it is actually a gradual transition and the actual steps lie at atomic planes with the approximate Miller indices (3 0 (1) over bar). A large polarization rotation was found around the steps, making the polarization distribution Ising-Neel-like. The barriers for the motion of steps along domain walls were found to be much lower than those for which the domain wall is moving as a whole. These findings provide valuable information for further investigations of the domain switching mechanism at the atomic scale. (C) 2017 Author(s).; The atomic-scale mechanism of domain wall motion in ferroelectrics is commonly accepted to be nucleation and the movement of steps on the domain walls. Although very important in understanding the mechanism of domain wall motion and domain switching, the detailed atomic structures of steps have nevertheless been scarcely explored. In this work, the charged steps of these structures on 180 degrees domain walls in PbTiO3 were investigated using first-principles computations. Contrary to the previous understanding that there is a sudden jump at a step from one atomic plane to an adjacent plane, our computation results suggest that it is actually a gradual transition and the actual steps lie at atomic planes with the approximate Miller indices (3 0 (1) over bar). A large polarization rotation was found around the steps, making the polarization distribution Ising-Neel-like. The barriers for the motion of steps along domain walls were found to be much lower than those for which the domain wall is moving as a whole. These findings provide valuable information for further investigations of the domain switching mechanism at the atomic scale. (C) 2017 Author(s).
description.department[jiang, y. x. ; wang, y. j. ; chen, d. ; zhu, y. l. ; ma, x. l.] chinese acad sci, inst met res, shenyang natl lab mat sci, wenhua rd 72, shenyang 110016, liaoning, peoples r china ; [ma, x. l.] lanzhou univ technol, sch mat sci & engn, langongping rd 287, lanzhou 730050, gansu, peoples r china
Subject AreaPhysics, Applied
Funding OrganizationNational Natural Science Foundation of China [51671194, 51571197, 51371176, 51401212]; Chinese Academy of Sciences [QYZDJ-SSW-JSC010]; NSFC-Guangdong Joint Fund [U1501501]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79154
Collection中国科学院金属研究所
Corresponding AuthorChen, D; Ma, XL (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Wenhua Rd 72, Shenyang 110016, Liaoning, Peoples R China.; Ma, XL (reprint author), Lanzhou Univ Technol, Sch Mat Sci & Engn, Langongping Rd 287, Lanzhou 730050, Gansu, Peoples R China.
Recommended Citation
GB/T 7714
Jiang, Y. X.,Wang, Y. J.,Chen, D.,et al. First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3[J]. AMER INST PHYSICS,2017,122(5):-.
APA Jiang, Y. X..,Wang, Y. J..,Chen, D..,Zhu, Y. L..,Ma, X. L..,...&Ma, XL .(2017).First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3.AMER INST PHYSICS,122(5),-.
MLA Jiang, Y. X.,et al."First-principles study of charged steps on 180 degrees domain walls in ferroelectric PbTiO3".AMER INST PHYSICS 122.5(2017):-.
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